ValeevGroup/mpqc

Enable mtmpi in cmake

diehlpk opened this issue · 6 comments

diehlpk commented

--with-mtmpi-parallel this a a unkown option. How can i enable this in cmake?

calewis commented

Can you elaborate? I don't see this flag in MPQC's configure and a quick
google search for it turns up nothing.
-Drew

On Wed, May 14, 2014 at 1:00 PM, Patrick Diehl notifications@github.comwrote:

--with-mtmpi-parallel this a a unkown option. How can i enable this in
cmake?

—
Reply to this email directly or view it on GitHubhttps://github.com//issues/21
.

diehlpk commented

Drew,

i think our user found this option here [0] in section Configuration.

--with-default-parallel
Gives the default parallism specializations. Can be none for no default or mtmpi for MTMPIMemoryGrp (MPI must be fully thread-safe) and MPIMessageGrp specializations. The parallelism model can be overridden with command line arguments or environmental variables.

He wants to use mtmpi, because he say he need this option to use some specific method. I am just trying to compile mpqc for usage on our cluster with mpi.

Regards

Patrick

[0] http://www.mpqc.org/mpqc-html/compile.html

evaleev commented

Patrick, these build instructions are for mpqc 2.4 ... newer mpqc docs are not online (and unfortunately are not up to date, though we are trying :-), you need to build them yourself (make sure you have doxygen). Follow instructions in https://github.com/ValeevGroup/mpqc/blob/master/INSTALL.md .

diehlpk commented

Eduard, ok, i understand, but it is possible to compile mpqc for parallel MP2 and MP2-R12 methods? Is it enough to compile with libint=TRUE or do i need to compile something else?

evaleev commented

If you compiled MPQC with

  1. thread-safe MPI, and
  2. libint
    you will have MP2-F12 support (MP2-R12 with non-linear correlation factor; MP2-R12 with linear correlation factors is no longer supported since it's usually inferior). Thread-safety of MPI is a touchy issue, but MPICH2 over sockets should be OK.

--with-mtmpi-parallel configure option was for convenience ... without it the user will have to add this to the command line when running in parallel:
-memorygrp ":()"
or alternatively set shell environment variable MEMORYGRP to ":()"

calewis commented

Dear Patrick,

I am going to close this issue feel free to reopen it if you still have questions, or you can submit a new issue.

-Drew